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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-2610.252700
Energy at 298.15K	-2610.255422
HF Energy	-2610.252700
Nuclear repulsion energy	70.451088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2925	2808	61.37
2	A'	1169	1122	6.51
3	A'	680	653	70.76

Atom	x (Å)	y (Å)
C1	0.026	1.547
Br2	0.026	-0.315
H3	-1.070	1.752

	C1	Br2	H3
C1		1.8618	1.1148
Br2	1.8618		2.3398
H3	1.1148	2.3398

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3PW91/6-31+G**

States and conformations

State 1 (¹A^')

State 2 (³A^")

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2610.253564
Energy at 298.15K	-2610.256273
HF Energy	-2610.253564
Nuclear repulsion energy	71.276581

Number	Element	Mulliken
1	C	-0.146
2	Br	0.005
3	H	0.141

	x	y	z	Total
	-1.513	-0.795	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	3.673	-0.090	0.000
y	-0.090	6.803	0.000
z	0.000	0.000	3.139

<r²>	37.809
(<r²>)^1/2	6.149

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3PW91/6-31+G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")